3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide

C22H24ClN3O3S2 — CID 129428703

IUPAC3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-14(7-8-15-5-3-2-4-6-15)24-21(27)16-9-10-17(23)18(11-16)25-22-26-19-12-31(28,29)13-20(19)30-22/h2-6,9-11,14,19-20H,7-8,12-13H2,1H3,(H,24,27)(H,25,26)/t14-,19+,20-/m1/s1
InChIKeyZGRXWGXNCYNOLR-VOBQZIQPSA-N
MW478.04 g/mol
LogP3.77
Rot. Bonds6

About 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide

3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide (PubChem CID 129428703) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
PubChem CID129428703
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
SMILESC[C@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1
InChIInChI=1S/C22H24ClN3O3S2/c1-14(7-8-15-5-3-2-4-6-15)24-21(27)16-9-10-17(23)18(11-16)25-22-26-19-12-31(28,29)13-20(19)30-22/h2-6,9-11,14,19-20H,7-8,12-13H2,1H3,(H,24,27)(H,25,26)/t14-,19+,20-/m1/s1
InChIKeyZGRXWGXNCYNOLR-VOBQZIQPSA-N
XLogP3.77
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide (CID 129428703) is 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide is C[C@H](CCc1ccccc1)NC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1.
What is the InChIKey of 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide?
The InChIKey is ZGRXWGXNCYNOLR-VOBQZIQPSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-14(7-8-15-5-3-2-4-6-15)24-21(27)16-9-10-17(23)18(11-16)25-22-26-19-12-31(28,29)13-20(19)30-22/h2-6,9-11,14,19-20H,7-8,12-13H2,1H3,(H,24,27)(H,25,26)/t14-,19+,20-/m1/s1.
What are the key properties of 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide?
3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide has a molecular weight of 478.04 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,6aS)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl]amino]-4-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 129428703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).